4-Methyl-3-(1-pyrrolidin-1-yl-vinyl)-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester | 190505-25-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-Methyl-3-(1-pyrrolidin-1-yl-vinyl)-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester
• 英文别名: Diethyl 4-methyl-3-(1-pyrrolidin-1-ylethenyl)cyclohex-3-ene-1,1-dicarboxylate；diethyl 4-methyl-3-(1-pyrrolidin-1-ylethenyl)cyclohex-3-ene-1,1-dicarboxylate
• CAS: 190505-25-0
• 化学式: C₁₉H₂₉NO₄
• 分子量: 335.444
• InChiKey: JFZBNGDOIVAOSP-UHFFFAOYSA-N

物化性质

• 沸点：
  426.5±45.0 °C(Predicted)
• 密度：
  1.104±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-Methyl-3-(1-pyrrolidin-1-yl-vinyl)-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester 反应 0.5h， 生成 8a-Methyl-4-pyrrolidin-1-yl-3,7,8,8a-tetrahydro-5H-naphthalene-1,2,6,6-tetracarboxylic acid diethyl ester dimethyl ester
  参考文献：
  名称：

  A New Approach to the Synthesis of Cortical Steroids

  摘要：

  AbstractA new bondset for cortical steroid synthesis is developed from the dual concepts of convergent assembly and multiple construction. A short synthesis on this bondset is presented in which the final bond construction by electrocyclization took an unwanted course. Stereocontrol is discussed separately.

  DOI：

  10.1002/jccs.199700022
• 作为产物：
  描述：

  bis-(3-oxo-butyl)-malonic acid diethyl ester 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 64.0h， 生成 4-Methyl-3-(1-pyrrolidin-1-yl-vinyl)-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester
  参考文献：
  名称：

  A New Approach to the Synthesis of Cortical Steroids

  摘要：

  AbstractA new bondset for cortical steroid synthesis is developed from the dual concepts of convergent assembly and multiple construction. A short synthesis on this bondset is presented in which the final bond construction by electrocyclization took an unwanted course. Stereocontrol is discussed separately.

  DOI：

  10.1002/jccs.199700022